
 CHEMBL207577

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.8691   -0.2135   -0.5356 C   0  0  0  0  0
    0.0253   -1.3317   -0.0115 C   0  0  0  0  0
    1.4063   -0.8587   -0.3828 C   0  0  0  0  0
    1.3890    0.4517   -0.7124 C   0  0  0  0  0
    0.0107    1.0310   -0.5606 C   0  0  0  0  0
    2.5059    1.2968   -1.1738 C   0  0  0  0  0
    2.8236    2.5393   -0.5852 C   0  0  0  0  0
    3.9602    3.2397   -1.0147 C   0  0  0  0  0
    4.7363    2.7556   -2.0690 C   0  0  0  0  0
    4.3886    1.5639   -2.6911 C   0  0  0  0  0
    3.2841    0.8375   -2.2510 C   0  0  0  0  0
    5.3427    0.9685   -3.9926 Cl  0  0  0  0  0
    2.0529    2.9699    0.4642 O   0  0  0  0  0
    1.7718    4.3705    0.5499 C   0  0  0  0  0
    0.6195    4.7863   -0.3361 C   0  0  0  0  0
   -0.6880    4.8262    0.1698 C   0  0  0  0  0
   -1.7509    5.2298   -0.6406 C   0  0  0  0  0
   -1.5209    5.5866   -1.9680 C   0  0  0  0  0
   -0.2293    5.5370   -2.4863 C   0  0  0  0  0
    0.8354    5.1397   -1.6755 C   0  0  0  0  0
    2.5466   -1.7893   -0.3427 C   0  0  0  0  0
    2.4335   -3.0898   -0.8570 C   0  0  0  0  0
    3.5167   -3.9802   -0.8031 C   0  0  0  0  0
    4.7268   -3.5736   -0.2336 C   0  0  0  0  0
    4.8512   -2.2855    0.2837 C   0  0  0  0  0
    3.7663   -1.4070    0.2370 C   0  0  0  0  0
    3.4260   -5.3625   -1.3313 C   0  0  0  0  0
    4.2475   -6.2480   -1.1755 O   0  0  0  0  0
    2.3153   -5.5667   -2.0643 O   0  0  0  0  0
   -1.2044   -0.4520   -1.5536 H   0  0  0  0  0
   -1.7642   -0.0767    0.0792 H   0  0  0  0  0
   -0.2583   -2.2822   -0.4707 H   0  0  0  0  0
   -0.0582   -1.4282    1.0767 H   0  0  0  0  0
   -0.0851    1.5800    0.3817 H   0  0  0  0  0
   -0.2689    1.6868   -1.3912 H   0  0  0  0  0
    4.2851    4.1514   -0.5250 H   0  0  0  0  0
    5.6148    3.3090   -2.3911 H   0  0  0  0  0
    3.0362   -0.1007   -2.7411 H   0  0  0  0  0
    2.6445    5.0077    0.3754 H   0  0  0  0  0
    1.4976    4.5635    1.5948 H   0  0  0  0  0
   -0.8865    4.5474    1.2028 H   0  0  0  0  0
   -2.7598    5.2666   -0.2362 H   0  0  0  0  0
   -2.3487    5.9008   -2.5988 H   0  0  0  0  0
   -0.0494    5.8088   -3.5232 H   0  0  0  0  0
    1.8361    5.1087   -2.0997 H   0  0  0  0  0
    1.5024   -3.4141   -1.3148 H   0  0  0  0  0
    5.5735   -4.2556   -0.1908 H   0  0  0  0  0
    5.7923   -1.9636    0.7251 H   0  0  0  0  0
    3.8824   -0.4139    0.6668 H   0  0  0  0  0
    2.4031   -6.4951   -2.3680 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 38  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL207577

>  <PubChem CID>
9844175

>  <Formula>
C25H21ClO3

>  <Molecular Weight>
404.890000

>  <IUPAC Name>
3-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(=C(C1)C2=C(C=CC(=C2)Cl)OCC3=CC=CC=C3)C4=CC(=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1CC(=C(C1)C2=C(C=CC(=C2)Cl)OCC3=CC=CC=C3)C4=CC(=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H21ClO3/c26-20-12-13-24(29-16-17-6-2-1-3-7-17)23(15-20)22-11-5-10-21(22)18-8-4-9-19(14-18)25(27)28/h1-4,6-9,12-15H,5,10-11,16H2,(H,27,28)

>  <InChI Key>
BHIIXYUVEXKWSO-UHFFFAOYSA-N

